N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide

C20H13N5O6 — CID 3799118

IUPACN-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide
SMILESCc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H13N5O6/c1-11-4-5-12(20-23-18-17(31-20)3-2-6-21-18)9-16(11)22-19(26)13-7-14(24(27)28)10-15(8-13)25(29)30/h2-10H,1H3,(H,22,26)
InChIKeyZAHAAQIEPWJCKS-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.27
Rot. Bonds5

About N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide

N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide (PubChem CID 3799118) has the molecular formula C20H13N5O6 and a molecular weight of 419.35 g/mol. Its IUPAC name is N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide
PubChem CID3799118
Molecular FormulaC20H13N5O6
Molecular Weight419.35 g/mol
Exact Mass419.09
IUPAC NameN-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide
SMILESCc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H13N5O6/c1-11-4-5-12(20-23-18-17(31-20)3-2-6-21-18)9-16(11)22-19(26)13-7-14(24(27)28)10-15(8-13)25(29)30/h2-10H,1H3,(H,22,26)
InChIKeyZAHAAQIEPWJCKS-UHFFFAOYSA-N
XLogP4.27
TPSA154.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-nitrobenzamide
CID 1363778
3-fluoro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 2993265
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095335
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 3302134
5-bromo-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide
CID 2866990
4-methyl-3-nitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1324396
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 22779835
N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-nitrobenzamide
CID 1257559
4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide
CID 3777798
4-nitro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 4599218
N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]acetamide
CID 6457260
5-bromo-2-methoxy-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1333230

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide (CID 3799118) is N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide is Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide?
The InChIKey is ZAHAAQIEPWJCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O6/c1-11-4-5-12(20-23-18-17(31-20)3-2-6-21-18)9-16(11)22-19(26)13-7-14(24(27)28)10-15(8-13)25(29)30/h2-10H,1H3,(H,22,26).
What are the key properties of N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide?
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide has a molecular weight of 419.35 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 3799118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).